2-(2-Chloro-4,6-dimethyl-phenylamino)-4-trifluoromethyl-thiazole-5-carboxylic acid cyclopropylmethyl-propyl-amide | 643747-97-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 2-(2-Chloro-4,6-dimethyl-phenylamino)-4-trifluoromethyl-thiazole-5-carboxylic acid cyclopropylmethyl-propyl-amide
• CAS: 643747-97-1
• 化学式: C₂₀H₂₃ClF₃N₃OS
• 分子量: 445.936
• InChiKey: ZZVFZYPQFHRLSE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.44
• 重原子数：
  29.0
• 可旋转键数：
  7.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  45.23
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  2-(2-Chloro-4,6-dimethyl-phenylamino)-4-trifluoromethyl-thiazole-5-carboxylic acid cyclopropylmethyl-propyl-amide 在 硼烷四氢呋喃络合物 、 sodium hydride 作用下， 以 四氢呋喃 为溶剂， 反应 31.0h， 生成 (2-Chloro-4,6-dimethyl-phenyl)-{5-[(cyclopropylmethyl-propyl-amino)-methyl]-4-trifluoromethylthiazol-2-yl}-ethyl-amine
  参考文献：
  名称：

  2-Arylaminothiazoles as high-affinity corticotropin-Releasing factor 1 receptor (CRF1R) antagonists: synthesis, binding studies and behavioral efficacy

  摘要：

  2-Arylamino-4-trifluoromethyl-5-aminomethylthiazoles represent a novel series of high-affinity corticotropin releasing factor-1 receptor (CRF1R) antagonists that are prepared in three steps in good overall yields. Herein, we report binding SAR as well as anxiolytic activity of an exemplary compound (7a, K-i = 8.6 nM) in a mouse canopy model. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2003.08.055
• 作为产物：
  描述：

  (2-Chloro-4,6-dimethyl-phenyl)-thiourea 在 三甲基铝 作用下， 以 乙醇 、 甲苯 为溶剂， 反应 30.0h， 生成 2-(2-Chloro-4,6-dimethyl-phenylamino)-4-trifluoromethyl-thiazole-5-carboxylic acid cyclopropylmethyl-propyl-amide
  参考文献：
  名称：

  2-Arylaminothiazoles as high-affinity corticotropin-Releasing factor 1 receptor (CRF1R) antagonists: synthesis, binding studies and behavioral efficacy

  摘要：

  2-Arylamino-4-trifluoromethyl-5-aminomethylthiazoles represent a novel series of high-affinity corticotropin releasing factor-1 receptor (CRF1R) antagonists that are prepared in three steps in good overall yields. Herein, we report binding SAR as well as anxiolytic activity of an exemplary compound (7a, K-i = 8.6 nM) in a mouse canopy model. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2003.08.055